mp-18687/NbF5/harm

Harmonic properties

../../_images/fig_bandos_pr13588.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17949.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13588.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213216.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times22841.png

(a) Computation time